ChemSpider 2D Image | (2alpha,5alpha,9alpha,10beta,13beta)-2,9,10-Triacetoxy-13-hydroxy-13,16-epoxytaxa-4(20),11-dien-5-yl (3R)-3-(dimethylamino)-3-phenylpropanoate | C37H49NO10

(2α,5α,9α,10β,13β)-2,9,10-Triacetoxy-13-hydroxy-13,16-epoxytaxa-4(20),11-dien-5-yl (3R)-3-(dimethylamino)-3-phenylpropanoate

  • Molecular FormulaC37H49NO10
  • Average mass667.786 Da
  • Monoisotopic mass667.335632 Da
  • ChemSpider ID23326738

  • defined stereocentres - 10 of 10 defined stereocentres

More details:

Validated by Experts, Validated by Users, Non-Validated, Removed by Users

(2α,5α,9α,10β,13β)-2,9,10-Triacetoxy-13-hydroxy-13,16-epoxytaxa-4(20),11-dien-5-yl (3R)-3-(dimethylamino)-3-phenylpropanoate [ACD/IUPAC Name]
(2α,5α,9α,10β,13β)-2,9,10-Triacetoxy-13-hydroxy-13,16-epoxytaxa-4(20),11-dien-5-yl-(3R)-3-(dimethylamino)-3-phenylpropanoat [German] [ACD/IUPAC Name]
(3R)-3-(Diméthylamino)-3-phénylpropanoate de (2α,5α,9α,10β,13β)-2,9,10-triacétoxy-13-hydroxy-13,16-époxytaxa-4(20),11-dién-5-yle [French] [ACD/IUPAC Name]
Benzenepropanoic acid, β-(dimethylamino)-, (3S,5R,6R,6aR,9S,10aR,11R,12R,12aR)-5,6,11-tris(acetyloxy)-3,5,6,6a,7,8,9,10,10a,11,12,12a-dodecahydro-3-hydroxy-4,6a,12a-trimethyl-10-methylene-3,12-meth ano-1H-benzo[5,6]cycloocta[1,2-c]pyran-9-yl ester, (βR)- [ACD/Index Name]
(2α,5α,9α,10β,13β)-2,9,10-tris(acetyloxy)-13-hydroxy-13,16-epoxytaxa-4(20),11-dien-5-yl (3R)-3-(dimethylamino)-3-phenylpropanoate
benzenepropanoic acid, β-(dimethylamino)-, (3S,5R,6R,6aR,9S,10aR,11R,12R,12aR)-5,6,11-tris(acetyloxy)-3,5,6,6a,7,8,9,10,10a,11,12,12a-dodecahydro-3-hydroxy-4,6a,12a-trimethyl-10-methylene-3,12-methano-1H-benzo[5,6]cycloocta[1,2-c]pyran-9-yl ester, (βR)-
taxezopidine M

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Density: 1.3±0.1 g/cm3
Boiling Point: 698.5±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.3 mmHg at 25°C
Enthalpy of Vaporization: 107.4±3.0 kJ/mol
Flash Point: 376.3±31.5 °C
Index of Refraction: 1.574
Molar Refractivity: 175.6±0.4 cm3
#H bond acceptors: 11
#H bond donors: 1
#Freely Rotating Bonds: 12
#Rule of 5 Violations: 2
ACD/LogP: 4.97
ACD/LogD (pH 5.5): 2.83
ACD/BCF (pH 5.5): 24.58
ACD/KOC (pH 5.5): 80.99
ACD/LogD (pH 7.4): 4.52
ACD/BCF (pH 7.4): 1200.29
ACD/KOC (pH 7.4): 3955.13
Polar Surface Area: 138 Å2
Polarizability: 69.6±0.5 10-24cm3
Surface Tension: 52.6±5.0 dyne/cm
Molar Volume: 532.4±5.0 cm3

Click to predict properties on the Chemicalize site


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